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Information card for entry 1507221
Preview
| Coordinates | 1507221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | NAD+ |
|---|---|
| Chemical name | beta-Nicotinamide Adenine Dinucleotide |
| Formula | C21 H35 N7 O18 P2 |
| Calculated formula | C21 H35 N7 O18 P2 |
| SMILES | O(P(=O)([O-])OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1c2nc[nH+]c(N)c2nc1)P(=O)([O-])OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)[n+]1cccc(C(=O)N)c1.O.O.O.O |
| Title of publication | Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide |
| Authors of publication | Guillot, Benoît; Muzet, Nicolas; Artacho, Emilio; Lecomte, Claude; Jelsch, Christian |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2003 |
| Journal volume | 107 |
| Journal issue | 34 |
| Pages of publication | 9109 |
| a | 8.592 ± 0.01 Å |
| b | 8.845 ± 0.01 Å |
| c | 11.192 ± 0.01 Å |
| α | 109.64 ± 0.05° |
| β | 90.56 ± 0.05° |
| γ | 103.92 ± 0.05° |
| Cell volume | 773.7 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 5 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0127 |
| Residual factor for significantly intense reflections | 0.0123 |
| Weighted residual factors for significantly intense reflections | 0.0126 |
| Weighted residual factors for all reflections included in the refinement | 0.0127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507221.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507221.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507221.cif |
| 53753 | 2012-04-20 | cif/ Adding structures of 1507221 via cif-deposit CGI script. |
1507221.cif |
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